#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/13/4311398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311398
loop_
_publ_author_name
'Konstantin A. Brylev'
'Yuri V. Mironov'
'Nikolai G. Naumov'
'Vladimir E. Fedorov'
'James A. Ibers'
_publ_section_title
;
 New Compounds from Tellurocyanide Rhenium Cluster Anions and
 3d-Transition Metal Cations Coordinated with Ethylenediamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4833
_journal_page_last               4838
_journal_paper_doi               10.1021/ic040046j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C20 H73 N21 Ni2 O19 Re4 Te4'
_chemical_formula_weight         2284.54
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   30.996(4)
_cell_length_b                   30.996(4)
_cell_length_c                   9.3121(19)
_cell_measurement_temperature    153(2)
_cell_volume                     7748(2)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            91504
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    12.35
_exptl_crystal_density_diffrn    2.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6336
_refine_diff_density_max         9.626
_refine_diff_density_min         -4.332
_refine_diff_density_rms         0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         12977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                8350
_reflns_number_total             12977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040046j_3.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4311398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 1.079908(15) 0.413251(17) 1.28282(4) 0.02295(11) Uani 1 1 d . . .
Re2 Re 1.140711(17) 0.368564(18) 1.27982(4) 0.02735(12) Uani 1 1 d . . .
Re3 Re 1.135603(15) 0.418170(17) 1.53298(4) 0.02537(12) Uani 1 1 d . . .
Re4 Re 1.185859(17) 0.474571(18) 1.28122(4) 0.03021(13) Uani 1 1 d . . .
Te1 Te 1.21927(3) 0.42641(4) 1.43512(8) 0.0386(2) Uani 1 1 d . . .
Te2 Te 1.12810(3) 0.49417(3) 1.44292(8) 0.03541(19) Uani 1 1 d . . .
Te3 Te 1.06074(3) 0.33445(3) 1.43774(7) 0.03205(18) Uani 1 1 d . . .
Te4 Te 1.13548(2) 0.41974(3) 1.06040(7) 0.02379(16) Uani 1 1 d . . .
Ni1 Ni 0.92656(5) 0.27490(6) 1.00263(14) 0.0358(4) Uani 1 1 d . . .
Ni2 Ni 1.0000 0.5000 1.0000 0.0344(5) Uani 1 2 d S . .
O1 O 0.8886(6) 0.3503(6) 1.5996(18) 0.130(6) Uiso 1 1 d . . .
O2 O 1.1997(5) 0.2300(5) 1.5805(16) 0.104(4) Uiso 1 1 d . . .
O3 O 1.0874(7) 0.2336(7) 1.8143(19) 0.142(6) Uiso 1 1 d . . .
N11 N 1.0511(4) 0.4818(4) 1.0868(10) 0.042(3) Uani 1 1 d . . .
N12 N 0.9918(4) 0.3301(4) 1.0866(11) 0.047(3) Uani 1 1 d . . .
N13 N 0.9781(4) 0.3982(5) 1.4300(11) 0.051(3) Uani 1 1 d . . .
N21 N 0.8619(4) 0.2200(4) 0.9189(11) 0.047(3) Uani 1 1 d . . .
N22 N 1.1524(5) 0.2805(5) 1.4300(14) 0.061(3) Uani 1 1 d . . .
N23 N 1.0661(5) 0.2722(4) 1.0827(13) 0.051(3) Uani 1 1 d . . .
N31 N 1.0533(4) 0.4062(4) 1.7730(10) 0.038(2) Uani 1 1 d . . .
N32 N 1.1428(4) 0.3419(4) 1.7618(10) 0.042(3) Uani 1 1 d . . .
N33 N 1.2102(5) 0.4962(5) 1.7750(12) 0.062(4) Uani 1 1 d . . .
N41 N 1.2789(6) 0.5684(6) 1.4399(14) 0.080(5) Uani 1 1 d . . .
N42 N 1.2809(4) 0.4935(5) 1.0848(13) 0.061(4) Uani 1 1 d . . .
N43 N 1.1928(6) 0.5649(5) 1.0915(13) 0.076(5) Uani 1 1 d . . .
N111 N 0.9425(4) 0.3130(4) 0.8058(11) 0.045(3) Uani 1 1 d . . .
H11A H 0.9158 0.3146 0.7746 0.054 Uiso 1 1 calc R . .
H11B H 0.9683 0.3442 0.8155 0.054 Uiso 1 1 calc R . .
N112 N 0.8882(4) 0.3057(4) 1.1030(11) 0.048(3) Uani 1 1 d . . .
H11C H 0.9091 0.3380 1.1234 0.058 Uiso 1 1 calc R . .
H11D H 0.8639 0.3035 1.0455 0.058 Uiso 1 1 calc R . .
N113 N 0.9648(4) 0.2425(4) 0.9066(11) 0.048(3) Uani 1 1 d . . .
H11E H 0.9889 0.2448 0.9656 0.058 Uiso 1 1 calc R . .
H11F H 0.9437 0.2100 0.8881 0.058 Uiso 1 1 calc R . .
N114 N 0.9110(4) 0.2361(4) 1.1968(12) 0.049(3) Uani 1 1 d . . .
H11G H 0.8855 0.2049 1.1850 0.059 Uiso 1 1 calc R . .
H11H H 0.9378 0.2344 1.2257 0.059 Uiso 1 1 calc R . .
N211 N 0.9455(5) 0.4448(5) 1.1276(12) 0.062(4) Uani 1 1 d . . .
H21A H 0.9173 0.4268 1.0771 0.074 Uiso 1 1 calc R . .
H21B H 0.9559 0.4243 1.1612 0.074 Uiso 1 1 calc R . .
N212 N 0.9904(4) 0.4555(4) 0.8195(11) 0.049(3) Uani 1 1 d . . .
H21C H 1.0032 0.4356 0.8364 0.058 Uiso 1 1 calc R . .
H21D H 0.9577 0.4362 0.7997 0.058 Uiso 1 1 calc R . .
C11 C 1.0658(5) 0.4607(5) 1.1560(12) 0.036(3) Uani 1 1 d . . .
C12 C 1.0245(4) 0.3590(5) 1.1567(11) 0.035(3) Uani 1 1 d . . .
C13 C 1.0160(5) 0.4036(5) 1.3839(11) 0.040(3) Uani 1 1 d . . .
C21 C 0.8275(5) 0.1926(5) 0.8498(13) 0.043(3) Uani 1 1 d . . .
C22 C 1.1468(5) 0.3116(5) 1.3807(13) 0.042(3) Uani 1 1 d . . .
C23 C 1.0923(5) 0.3065(5) 1.1503(13) 0.044(3) Uani 1 1 d . . .
C31 C 1.0829(4) 0.4112(4) 1.6865(10) 0.032(3) Uani 1 1 d . . .
C32 C 1.1397(4) 0.3696(5) 1.6786(12) 0.043(3) Uani 1 1 d . . .
C33 C 1.1844(4) 0.4700(5) 1.6861(14) 0.043(3) Uani 1 1 d . . .
C41 C 1.2452(5) 0.5353(5) 1.3868(13) 0.043(3) Uani 1 1 d . . .
C42 C 1.2483(5) 0.4874(5) 1.1519(13) 0.040(3) Uani 1 1 d . . .
C43 C 1.1882(5) 0.5318(5) 1.1560(14) 0.047(3) Uani 1 1 d . . .
C111 C 0.9550(5) 0.2846(5) 0.7042(13) 0.050(4) Uani 1 1 d . . .
H11I H 0.9248 0.2554 0.6715 0.060 Uiso 1 1 calc R . .
H11J H 0.9718 0.3050 0.6212 0.060 Uiso 1 1 calc R . .
C112 C 0.8667(5) 0.2768(6) 1.2376(15) 0.058(4) Uani 1 1 d . . .
H11K H 0.8616 0.2974 1.3061 0.069 Uiso 1 1 calc R . .
H11L H 0.8345 0.2479 1.2167 0.069 Uiso 1 1 calc R . .
C113 C 0.9867(5) 0.2694(5) 0.7727(15) 0.049(3) Uani 1 1 d . . .
H11M H 1.0187 0.2986 0.7932 0.059 Uiso 1 1 calc R . .
H11N H 0.9923 0.2482 0.7080 0.059 Uiso 1 1 calc R . .
C114 C 0.8987(5) 0.2607(6) 1.3003(13) 0.050(4) Uani 1 1 d . . .
H11O H 0.9288 0.2893 1.3364 0.060 Uiso 1 1 calc R . .
H11P H 0.8819 0.2384 1.3801 0.060 Uiso 1 1 calc R . .
C211 C 0.9366(6) 0.4719(6) 1.2518(15) 0.061(4) Uani 1 1 d . . .
H21E H 0.9154 0.4848 1.2204 0.074 Uiso 1 1 calc R . .
H21F H 0.9202 0.4490 1.3307 0.074 Uiso 1 1 calc R . .
C212 C 1.0152(7) 0.4875(7) 0.7020(14) 0.072(6) Uani 1 1 d . . .
H21G H 0.9951 0.5009 0.6645 0.087 Uiso 1 1 calc R . .
H21H H 1.0198 0.4688 0.6260 0.087 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Re1 C13 78.2(5) . . ?
C12 Re1 C11 82.5(5) . . ?
C13 Re1 C11 80.7(5) . . ?
C12 Re1 Te3 81.2(3) . . ?
C13 Re1 Te3 82.1(4) . . ?
C11 Re1 Te3 158.3(4) . . ?
C12 Re1 Te4 82.0(3) . . ?
C13 Re1 Te4 155.1(3) . . ?
C11 Re1 Te4 82.0(3) . . ?
Te3 Re1 Te4 109.68(3) . . ?
C12 Re1 Te2 159.6(3) . . ?
C13 Re1 Te2 85.8(4) . . ?
C11 Re1 Te2 82.5(3) . . ?
Te3 Re1 Te2 109.20(3) . . ?
Te4 Re1 Te2 109.43(3) . . ?
C12 Re1 Re2 94.7(3) . . ?
C13 Re1 Re2 138.8(4) . . ?
C11 Re1 Re2 139.3(3) . . ?
Te3 Re1 Re2 56.71(2) . . ?
Te4 Re1 Re2 57.485(19) . . ?
Te2 Re1 Re2 105.66(2) . . ?
C12 Re1 Re4 138.6(3) . . ?
C13 Re1 Re4 142.7(4) . . ?
C11 Re1 Re4 96.0(4) . . ?
Te3 Re1 Re4 105.72(2) . . ?
Te4 Re1 Re4 56.982(19) . . ?
Te2 Re1 Re4 57.02(2) . . ?
Re2 Re1 Re4 60.154(16) . . ?
C12 Re1 Re3 137.8(3) . . ?
C13 Re1 Re3 98.4(3) . . ?
C11 Re1 Re3 139.0(3) . . ?
Te3 Re1 Re3 56.88(2) . . ?
Te4 Re1 Re3 106.39(2) . . ?
Te2 Re1 Re3 56.66(2) . . ?
Re2 Re1 Re3 60.268(15) . . ?
Re4 Re1 Re3 60.381(15) . . ?
C21 Re2 C22 79.4(5) 5_667 . ?
C21 Re2 C23 80.6(5) 5_667 . ?
C22 Re2 C23 79.2(5) . . ?
C21 Re2 Te3 156.8(4) 5_667 . ?
C22 Re2 Te3 82.7(3) . . ?
C23 Re2 Te3 81.7(4) . . ?
C21 Re2 Te1 82.9(4) 5_667 . ?
C22 Re2 Te1 83.4(4) . . ?
C23 Re2 Te1 157.8(4) . . ?
Te3 Re2 Te1 109.62(3) . . ?
C21 Re2 Te4 82.1(4) 5_667 . ?
C22 Re2 Te4 156.0(3) . . ?
C23 Re2 Te4 82.9(4) . . ?
Te3 Re2 Te4 110.38(3) . . ?
Te1 Re2 Te4 109.33(3) . . ?
C21 Re2 Re1 139.3(4) 5_667 . ?
C22 Re2 Re1 140.3(3) . . ?
C23 Re2 Re1 96.1(4) . . ?
Te3 Re2 Re1 57.64(2) . . ?
Te1 Re2 Re1 106.06(3) . . ?
Te4 Re2 Re1 57.330(19) . . ?
C21 Re2 Re4 96.7(4) 5_667 . ?
C22 Re2 Re4 140.4(4) . . ?
C23 Re2 Re4 139.6(4) . . ?
Te3 Re2 Re4 106.46(2) . . ?
Te1 Re2 Re4 57.12(2) . . ?
Te4 Re2 Re4 56.94(2) . . ?
Re1 Re2 Re4 60.149(15) . . ?
C21 Re2 Re3 140.0(4) 5_667 . ?
C22 Re2 Re3 97.8(3) . . ?
C23 Re2 Re3 138.6(4) . . ?
Te3 Re2 Re3 57.09(2) . . ?
Te1 Re2 Re3 57.31(2) . . ?
Te4 Re2 Re3 106.15(3) . . ?
Re1 Re2 Re3 60.124(15) . . ?
Re4 Re2 Re3 60.331(16) . . ?
C32 Re3 C31 78.9(5) . . ?
C32 Re3 C33 80.3(5) . . ?
C31 Re3 C33 80.9(4) . . ?
C32 Re3 Te2 157.9(4) . . ?
C31 Re3 Te2 84.1(3) . . ?
C33 Re3 Te2 83.3(4) . . ?
C32 Re3 Te3 81.2(3) . . ?
C31 Re3 Te3 82.6(3) . . ?
C33 Re3 Te3 157.2(3) . . ?
Te2 Re3 Te3 110.43(3) . . ?
C32 Re3 Te1 83.2(3) . . ?
C31 Re3 Te1 157.2(3) . . ?
C33 Re3 Te1 82.2(4) . . ?
Te2 Re3 Te1 109.12(3) . . ?
Te3 Re3 Te1 108.64(3) . . ?
C32 Re3 Re1 138.4(3) . . ?
C31 Re3 Re1 97.6(3) . . ?
C33 Re3 Re1 140.7(4) . . ?
Te2 Re3 Re1 57.58(2) . . ?
Te3 Re3 Re1 57.30(2) . . ?
Te1 Re3 Re1 105.19(2) . . ?
C32 Re3 Re2 96.2(4) . . ?
C31 Re3 Re2 139.0(3) . . ?
C33 Re3 Re2 138.9(4) . . ?
Te2 Re3 Re2 105.86(2) . . ?
Te3 Re3 Re2 56.59(2) . . ?
Te1 Re3 Re2 56.75(2) . . ?
Re1 Re3 Re2 59.608(18) . . ?
C32 Re3 Re4 139.7(3) . . ?
C31 Re3 Re4 140.9(3) . . ?
C33 Re3 Re4 97.1(3) . . ?
Te2 Re3 Re4 57.06(2) . . ?
Te3 Re3 Re4 105.56(2) . . ?
Te1 Re3 Re4 56.74(2) . . ?
Re1 Re3 Re4 59.777(18) . . ?
Re2 Re3 Re4 59.733(19) . . ?
C43 Re4 C41 81.8(5) . . ?
C43 Re4 C42 83.4(5) . . ?
C41 Re4 C42 78.0(5) . . ?
C43 Re4 Te1 158.2(4) . . ?
C41 Re4 Te1 80.6(4) . . ?
C42 Re4 Te1 80.5(4) . . ?
C43 Re4 Te4 82.5(4) . . ?
C41 Re4 Te4 156.2(4) . . ?
C42 Re4 Te4 82.5(3) . . ?
Te1 Re4 Te4 109.58(3) . . ?
C43 Re4 Te2 82.1(4) . . ?
C41 Re4 Te2 85.3(4) . . ?
C42 Re4 Te2 159.2(3) . . ?
Te1 Re4 Te2 109.02(3) . . ?
Te4 Re4 Te2 110.13(3) . . ?
C43 Re4 Re1 96.2(4) . . ?
C41 Re4 Re1 142.4(4) . . ?
C42 Re4 Re1 139.3(3) . . ?
Te1 Re4 Re1 105.54(2) . . ?
Te4 Re4 Re1 57.301(19) . . ?
Te2 Re4 Re1 57.46(2) . . ?
C43 Re4 Re2 139.6(4) . . ?
C41 Re4 Re2 137.5(4) . . ?
C42 Re4 Re2 95.0(3) . . ?
Te1 Re4 Re2 56.93(2) . . ?
Te4 Re4 Re2 57.41(2) . . ?
Te2 Re4 Re2 105.64(2) . . ?
Re1 Re4 Re2 59.697(15) . . ?
C43 Re4 Re3 138.5(4) . . ?
C41 Re4 Re3 97.4(4) . . ?
C42 Re4 Re3 137.4(4) . . ?
Te1 Re4 Re3 57.11(2) . . ?
Te4 Re4 Re3 106.20(3) . . ?
Te2 Re4 Re3 56.59(2) . . ?
Re1 Re4 Re3 59.842(15) . . ?
Re2 Re4 Re3 59.935(16) . . ?
Re2 Te1 Re4 65.95(2) . . ?
Re2 Te1 Re3 65.94(2) . . ?
Re4 Te1 Re3 66.16(2) . . ?
Re3 Te2 Re4 66.35(2) . . ?
Re3 Te2 Re1 65.76(2) . . ?
Re4 Te2 Re1 65.52(2) . . ?
Re2 Te3 Re3 66.32(2) . . ?
Re2 Te3 Re1 65.65(2) . . ?
Re3 Te3 Re1 65.82(2) . . ?
Re4 Te4 Re1 65.72(2) . . ?
Re4 Te4 Re2 65.66(2) . . ?
Re1 Te4 Re2 65.19(2) . . ?
N21 Ni1 N12 179.8(5) . . ?
N21 Ni1 N112 90.4(5) . . ?
N12 Ni1 N112 89.8(4) . . ?
N21 Ni1 N114 90.2(4) . . ?
N12 Ni1 N114 89.8(4) . . ?
N112 Ni1 N114 81.6(4) . . ?
N21 Ni1 N113 89.5(5) . . ?
N12 Ni1 N113 90.3(5) . . ?
N112 Ni1 N113 178.3(4) . . ?
N114 Ni1 N113 96.7(5) . . ?
N21 Ni1 N111 89.6(4) . . ?
N12 Ni1 N111 90.4(4) . . ?
N112 Ni1 N111 99.3(4) . . ?
N114 Ni1 N111 179.0(5) . . ?
N113 Ni1 N111 82.4(4) . . ?
N211 Ni2 N211 180.0(8) 4_767 . ?
N211 Ni2 N11 91.7(5) 4_767 . ?
N211 Ni2 N11 88.3(5) . . ?
N211 Ni2 N11 88.3(5) 4_767 4_767 ?
N211 Ni2 N11 91.7(5) . 4_767 ?
N11 Ni2 N11 180.000(2) . 4_767 ?
N211 Ni2 N212 97.3(5) 4_767 4_767 ?
N211 Ni2 N212 82.7(5) . 4_767 ?
N11 Ni2 N212 89.4(4) . 4_767 ?
N11 Ni2 N212 90.6(4) 4_767 4_767 ?
N211 Ni2 N212 82.7(5) 4_767 . ?
N211 Ni2 N212 97.3(5) . . ?
N11 Ni2 N212 90.6(4) . . ?
N11 Ni2 N212 89.4(4) 4_767 . ?
N212 Ni2 N212 180.0(6) 4_767 . ?
C11 N11 Ni2 158.4(11) . . ?
C12 N12 Ni1 168.2(9) . . ?
C21 N21 Ni1 168.8(10) . . ?
C111 N111 Ni1 106.4(8) . . ?
C111 N111 H11A 110.4 . . ?
Ni1 N111 H11A 110.4 . . ?
C111 N111 H11B 110.4 . . ?
Ni1 N111 H11B 110.4 . . ?
H11A N111 H11B 108.6 . . ?
C112 N112 Ni1 106.8(9) . . ?
C112 N112 H11C 110.4 . . ?
Ni1 N112 H11C 110.4 . . ?
C112 N112 H11D 110.4 . . ?
Ni1 N112 H11D 110.4 . . ?
H11C N112 H11D 108.6 . . ?
C113 N113 Ni1 107.5(9) . . ?
C113 N113 H11E 110.2 . . ?
Ni1 N113 H11E 110.2 . . ?
C113 N113 H11F 110.2 . . ?
Ni1 N113 H11F 110.2 . . ?
H11E N113 H11F 108.5 . . ?
C114 N114 Ni1 109.4(9) . . ?
C114 N114 H11G 109.8 . . ?
Ni1 N114 H11G 109.8 . . ?
C114 N114 H11H 109.8 . . ?
Ni1 N114 H11H 109.8 . . ?
H11G N114 H11H 108.2 . . ?
C211 N211 Ni2 106.1(9) . . ?
C211 N211 H21A 110.5 . . ?
Ni2 N211 H21A 110.5 . . ?
C211 N211 H21B 110.5 . . ?
Ni2 N211 H21B 110.5 . . ?
H21A N211 H21B 108.7 . . ?
C212 N212 Ni2 108.0(9) . . ?
C212 N212 H21C 110.1 . . ?
Ni2 N212 H21C 110.1 . . ?
C212 N212 H21D 110.1 . . ?
Ni2 N212 H21D 110.1 . . ?
H21C N212 H21D 108.4 . . ?
N11 C11 Re1 170.5(12) . . ?
N12 C12 Re1 175.9(12) . . ?
N13 C13 Re1 174.4(10) . . ?
N21 C21 Re2 173.0(13) . 6_547 ?
N22 C22 Re2 175.6(11) . . ?
N23 C23 Re2 178.4(12) . . ?
N31 C31 Re3 178.5(11) . . ?
N32 C32 Re3 179.0(10) . . ?
N33 C33 Re3 176.4(12) . . ?
N41 C41 Re4 177.1(14) . . ?
N42 C42 Re4 179.2(13) . . ?
N43 C43 Re4 175.2(15) . . ?
C113 C111 N111 109.9(11) . . ?
C113 C111 H11I 109.7 . . ?
N111 C111 H11I 109.7 . . ?
C113 C111 H11J 109.7 . . ?
N111 C111 H11J 109.7 . . ?
H11I C111 H11J 108.2 . . ?
C114 C112 N112 111.7(11) . . ?
C114 C112 H11K 109.3 . . ?
N112 C112 H11K 109.3 . . ?
C114 C112 H11L 109.3 . . ?
N112 C112 H11L 109.3 . . ?
H11K C112 H11L 107.9 . . ?
C111 C113 N113 111.6(11) . . ?
C111 C113 H11M 109.3 . . ?
N113 C113 H11M 109.3 . . ?
C111 C113 H11N 109.3 . . ?
N113 C113 H11N 109.3 . . ?
H11M C113 H11N 108.0 . . ?
N114 C114 C112 109.5(11) . . ?
N114 C114 H11O 109.8 . . ?
C112 C114 H11O 109.8 . . ?
N114 C114 H11P 109.8 . . ?
C112 C114 H11P 109.8 . . ?
H11O C114 H11P 108.2 . . ?
C212 C211 N211 107.9(12) 4_767 . ?
C212 C211 H21E 110.1 4_767 . ?
N211 C211 H21E 110.1 . . ?
C212 C211 H21F 110.1 4_767 . ?
N211 C211 H21F 110.1 . . ?
H21E C211 H21F 108.4 . . ?
N212 C212 C211 109.9(12) . 4_767 ?
N212 C212 H21G 109.7 . . ?
C211 C212 H21G 109.7 4_767 . ?
N212 C212 H21H 109.7 . . ?
C211 C212 H21H 109.7 4_767 . ?
H21G C212 H21H 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C12 2.066(13) . ?
Re1 C13 2.075(12) . ?
Re1 C11 2.095(12) . ?
Re1 Te3 2.6359(9) . ?
Re1 Te4 2.6365(8) . ?
Re1 Te2 2.6455(9) . ?
Re1 Re2 2.8428(7) . ?
Re1 Re4 2.8558(7) . ?
Re1 Re3 2.8577(7) . ?
Re2 C21 2.057(12) 5_667 ?
Re2 C22 2.091(13) . ?
Re2 C23 2.125(14) . ?
Re2 Te3 2.6086(9) . ?
Re2 Te1 2.6209(10) . ?
Re2 Te4 2.6410(9) . ?
Re2 Re4 2.8560(8) . ?
Re2 Re3 2.8618(7) . ?
Re3 C32 2.077(13) . ?
Re3 C31 2.098(11) . ?
Re3 C33 2.114(13) . ?
Re3 Te2 2.6182(10) . ?
Re3 Te3 2.6236(9) . ?
Re3 Te1 2.6377(9) . ?
Re3 Re4 2.8732(7) . ?
Re4 C43 2.093(14) . ?
Re4 C41 2.104(13) . ?
Re4 C42 2.142(13) . ?
Re4 Te1 2.6267(10) . ?
Re4 Te4 2.6270(9) . ?
Re4 Te2 2.6324(9) . ?
Ni1 N21 2.028(11) . ?
Ni1 N12 2.040(10) . ?
Ni1 N112 2.080(12) . ?
Ni1 N114 2.090(11) . ?
Ni1 N113 2.100(12) . ?
Ni1 N111 2.101(10) . ?
Ni2 N211 2.074(13) 4_767 ?
Ni2 N211 2.074(13) . ?
Ni2 N11 2.094(10) . ?
Ni2 N11 2.094(10) 4_767 ?
Ni2 N212 2.099(10) 4_767 ?
Ni2 N212 2.099(10) . ?
N11 C11 1.160(15) . ?
N12 C12 1.162(15) . ?
N13 C13 1.180(15) . ?
N21 C21 1.169(15) . ?
N22 C22 1.155(16) . ?
N23 C23 1.150(16) . ?
N31 C31 1.172(14) . ?
N32 C32 1.196(16) . ?
N33 C33 1.156(16) . ?
N41 C41 1.149(17) . ?
N42 C42 1.119(15) . ?
N43 C43 1.136(17) . ?
N111 C111 1.472(16) . ?
N111 H11A 0.9000 . ?
N111 H11B 0.9000 . ?
N112 C112 1.490(16) . ?
N112 H11C 0.9000 . ?
N112 H11D 0.9000 . ?
N113 C113 1.464(16) . ?
N113 H11E 0.9000 . ?
N113 H11F 0.9000 . ?
N114 C114 1.394(17) . ?
N114 H11G 0.9000 . ?
N114 H11H 0.9000 . ?
N211 C211 1.531(17) . ?
N211 H21A 0.9000 . ?
N211 H21B 0.9000 . ?
N212 C212 1.42(2) . ?
N212 H21C 0.9000 . ?
N212 H21D 0.9000 . ?
C21 Re2 2.057(12) 6_547 ?
C111 C113 1.434(19) . ?
C111 H11I 0.9700 . ?
C111 H11J 0.9700 . ?
C112 C114 1.440(19) . ?
C112 H11K 0.9700 . ?
C112 H11L 0.9700 . ?
C113 H11M 0.9700 . ?
C113 H11N 0.9700 . ?
C114 H11O 0.9700 . ?
C114 H11P 0.9700 . ?
C211 C212 1.46(2) 4_767 ?
C211 H21E 0.9700 . ?
C211 H21F 0.9700 . ?
C212 C211 1.46(2) 4_767 ?
C212 H21G 0.9700 . ?
C212 H21H 0.9700 . ?
